2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone

C32H35N7O — CID 162097987

About 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone

2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone (PubChem CID 162097987) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
• PubChem CID: 162097987
• Molecular Formula: C32H35N7O
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
• SMILES: O=C(CC1CCCN(C2CCCCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
• InChI: InChI=1S/C32H35N7O/c40-30(15-21-5-4-14-39(20-21)26-6-2-1-3-7-26)29-17-22-8-9-23(18-28(22)36-29)32-33-13-12-31(37-32)35-25-10-11-27-24(16-25)19-34-38-27/h8-13,16-19,21,26,36H,1-7,14-15,20H2,(H,34,38)(H,33,35,37)
• InChIKey: ZEMTWSYHYWZTGR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone?

The IUPAC name of 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone (CID 162097987) is 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone.

What is the SMILES notation for 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone?

The canonical SMILES for 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone is O=C(CC1CCCN(C2CCCCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.

What is the InChIKey of 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone?

The InChIKey is ZEMTWSYHYWZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O/c40-30(15-21-5-4-14-39(20-21)26-6-2-1-3-7-26)29-17-22-8-9-23(18-28(22)36-29)32-33-13-12-31(37-32)35-25-10-11-27-24(16-25)19-34-38-27/h8-13,16-19,21,26,36H,1-7,14-15,20H2,(H,34,38)(H,33,35,37).

What are the key properties of 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone?

2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone has a molecular weight of 533.68 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone is sourced from PubChem (CID 162097987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).